N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide

C42H42F4N10O4S2 — CID 167033953

About N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide (PubChem CID 167033953) has the molecular formula C42H42F4N10O4S2 and a molecular weight of 890.99 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 167033953
• Molecular Formula: C42H42F4N10O4S2
• Molecular Weight: 890.99 g/mol
• Exact Mass: 890.28
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide
• SMILES: C=C(/C=c1/nc([C@H]2CN(C(=O)C(=O)Nc3cnc(N)c(C)c3)[C@H](c3ccc4scnc4c3)CC2(F)F)s/c1=C/C)[C@@H]1CC(F)(F)[C@@H](C)CN1C(=O)C(=O)Nc1cnc(N)c(C)c1
• InChI: InChI=1S/C42H42F4N10O4S2/c1-6-32-29(11-20(2)30-13-41(43,44)23(5)17-55(30)39(59)36(57)52-25-9-21(3)34(47)49-15-25)54-38(62-32)27-18-56(40(60)37(58)53-26-10-22(4)35(48)50-16-26)31(14-42(27,45)46)24-7-8-33-28(12-24)51-19-61-33/h6-12,15-16,19,23,27,30-31H,2,13-14,17-18H2,1,3-5H3,(H2,47,49)(H2,48,50)(H,52,57)(H,53,58)/b29-11+,32-6+/t23-,27+,30-,31-/m0/s1
• InChIKey: XFBPNGOTGIWZHM-QDLRZCQMSA-N
• XLogP: 5.30
• TPSA: 202.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide (CID 167033953) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide is C=C(/C=c1/nc([C@H]2CN(C(=O)C(=O)Nc3cnc(N)c(C)c3)[C@H](c3ccc4scnc4c3)CC2(F)F)s/c1=C/C)[C@@H]1CC(F)(F)[C@@H](C)CN1C(=O)C(=O)Nc1cnc(N)c(C)c1.

What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide?

The InChIKey is XFBPNGOTGIWZHM-QDLRZCQMSA-N. The full InChI is InChI=1S/C42H42F4N10O4S2/c1-6-32-29(11-20(2)30-13-41(43,44)23(5)17-55(30)39(59)36(57)52-25-9-21(3)34(47)49-15-25)54-38(62-32)27-18-56(40(60)37(58)53-26-10-22(4)35(48)50-16-26)31(14-42(27,45)46)24-7-8-33-28(12-24)51-19-61-33/h6-12,15-16,19,23,27,30-31H,2,13-14,17-18H2,1,3-5H3,(H2,47,49)(H2,48,50)(H,52,57)(H,53,58)/b29-11+,32-6+/t23-,27+,30-,31-/m0/s1.

What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide has a molecular weight of 890.99 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5S)-5-[(4E,5E)-4-[2-[(2S,5S)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-4,4-difluoro-5-methylpiperidin-2-yl]prop-2-enylidene]-5-ethylidene-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-4,4-difluoropiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 167033953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).